2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone

C13H13ClF3NO — CID 62226867

IUPAC2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C(Cl)c1ccccc1C(F)(F)F)N1CCCC1
InChIInChI=1S/C13H13ClF3NO/c14-11(12(19)18-7-3-4-8-18)9-5-1-2-6-10(9)13(15,16)17/h1-2,5-6,11H,3-4,7-8H2
InChIKeyBRCRVSAOGJEKRM-UHFFFAOYSA-N
MW291.70 g/mol
LogP3.61
Rot. Bonds2

About 2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone

2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 62226867) has the molecular formula C13H13ClF3NO and a molecular weight of 291.70 g/mol. Its IUPAC name is 2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID62226867
Molecular FormulaC13H13ClF3NO
Molecular Weight291.70 g/mol
Exact Mass291.06
IUPAC Name2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C(Cl)c1ccccc1C(F)(F)F)N1CCCC1
InChIInChI=1S/C13H13ClF3NO/c14-11(12(19)18-7-3-4-8-18)9-5-1-2-6-10(9)13(15,16)17/h1-2,5-6,11H,3-4,7-8H2
InChIKeyBRCRVSAOGJEKRM-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone (CID 62226867) is 2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone is O=C(C(Cl)c1ccccc1C(F)(F)F)N1CCCC1.
What is the InChIKey of 2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is BRCRVSAOGJEKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO/c14-11(12(19)18-7-3-4-8-18)9-5-1-2-6-10(9)13(15,16)17/h1-2,5-6,11H,3-4,7-8H2.
What are the key properties of 2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone?
2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 291.70 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 62226867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).